Structure of PDB 5knu Chain A Binding Site BS01

Receptor Information

>5knu Chain A (length=172) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RDMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMF
MADLCREVQVSHEVDFMTASSTRDVKILKDLDEDIRGKDVLIVEDIIDSG
NTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVG
YGIDYAQRYRHLPYIGKVILLD

Ligand information

Ligand ID

6WA

InChI

InChI=1S/C13H22N4O7P2/c18-13-12-11(15-9-16-13)10(7-14-12)8-17(3-1-5-25(19,20)21)4-2-6-26(22,23)24/h7,9,14H,1-6,8H2,(H,15,16,18)(H2,19,20,21)(H2,22,23,24)

InChIKey

UJUSHVYEYJBIDB-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 2.0.5	c1c(c2c([nH]1)C(=O)NC=N2)CN(CCCP(=O)(O)O)CCCP(=O)(O)O

Formula

C13 H22 N4 O7 P2

Name

3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid;
9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypoxanthine

PDB chain

5knu Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5knu Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Resolution	2.808 Å
Binding residue (original residue number in PDB)	D107 S108 G109 T111 F156 V157 I162
Binding residue (residue number reindexed from 1)	D98 S99 G100 T102 F147 V148 I153
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.55,Ki=2.8uM

Enzymatic activity

Catalytic site (original residue number in PDB)	E103 D104 D107 F156 R169
Catalytic site (residue number reindexed from 1)	E94 D95 D98 F147 R160
Enzyme Commision number	2.4.2.8: hypoxanthine phosphoribosyltransferase.

Gene Ontology

	Molecular Function
GO:0000166	nucleotide binding
GO:0000287	magnesium ion binding
GO:0004422	hypoxanthine phosphoribosyltransferase activity
GO:0016757	glycosyltransferase activity
GO:0042802	identical protein binding
GO:0046872	metal ion binding
GO:0052657	guanine phosphoribosyltransferase activity
GO:0097216	guanosine tetraphosphate binding

	Biological Process
GO:0006166	purine ribonucleoside salvage
GO:0006178	guanine salvage
GO:0032263	GMP salvage
GO:0032264	IMP salvage
GO:0046100	hypoxanthine metabolic process
GO:0051289	protein homotetramerization

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0032991	protein-containing complex

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component

External links

PDB	RCSB:5knu, PDBe:5knu, PDBj:5knu
PDBsum	5knu
PubMed
UniProt	P0A9M2\|HPRT_ECOLI Hypoxanthine phosphoribosyltransferase (Gene Name=hpt)

[Back to BioLiP]